Chemical Components in the PDB

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FZV : Summary

Code

FZV

One-letter code

X

Molecule name

tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
OpenEye OEToolkits 2.0.6 ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]carbamate

Formula

C30 H37 N3 O3 S

Formal charge

0

Molecular weight

519.698 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(OC(=O)NC(CSC(C(=O)NCCc1cccnc1)Cc2ccccc2)Cc3ccccc3)(C)C
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCc3cccnc3
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3

IUPAC InChI

InChI=1S/C30H37N3O3S/c1-30(2,3)36-29(35)33-26(19-23-11-6-4-7-12-23)22-37-27(20-24-13-8-5-9-14-24)28(34)32-18-16-25-15-10-17-31-21-25/h4-15,17,21,26-27H,16,18-20,22H2,1-3H3,(H,32,34)(H,33,35)/t26-,27+/m0/s1

IUPAC InChI key

WMAJRQYZQMKYGY-RRPNLBNLSA-N
FZV

wwPDB Information

Atom count

74 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-02

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned